fig16

Figure 16. (A) HSE06-calculated band structure and projected DOS of pure ZnS(110) surface; dashed line shows the Fermi level. HSE06 total and partial DOS of (B) Ru-; (C) C-; (D) N-; and (E) F-monodoped ZnS(110) surfaces with impurity state distributions (insets). HSE06 total and partial DOS of (F) (Ru + C)-, (G) (Ru + N)-, and (H) (Ru + F)-co-doped ZnS(110) surfaces with impurity state distributions (insets). (I) Band edge positions of pure and co-doped ZnS(110) surfaces relative to the vacuum scale; water redox potentials at pH = 7 are shown (red dashed lines). Gibbs free energy profiles for OER (left) and HER (right) on (J) pure, (K) (Ru + C)-, and (L) (Ru + F)-co-doped ZnS(110) surfaces, with and without external potentials (orange and black lines). Insets show favorable adsorption intermediates. Copyright 2014, Royal Society of Chemistry^[25]. HSE06: A hybrid functional theory; DOS: density of states; ZnS: Zinc sulfide; OER: oxygen evolution reaction; HER: hydrogen evolution reaction.